4RFM
ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Tyrosine-protein kinase ITK/TSK | polymer | 266 | 30116.4 | 1 | UniProt (Q08881) Pfam (PF07714) In PDB | Homo sapiens (human) | Interleukin-2-inducible T-cell kinase, IL-2-inducible T-cell kinase, Kinase EMT, T-cell-specific kinase, Tyrosine-protein kinase Lyk |
| 2 | A | (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide | non-polymer | 515.6 | 1 | Chemie (3P6) | |||
| 3 | water | water | 18.0 | 87 | Chemie (HOH) |
Sequence modifications
A: 357 - 620 (UniProt: Q08881)
| PDB | External Database | Details |
|---|---|---|
| Gly 355 | - | expression tag |
| Ser 356 | - | expression tag |
| Ser 477 | Cys 477 | engineered mutation |
| Ala 614 | Glu 614 | engineered mutation |
| Ala 617 | Glu 617 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 30116.4 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 515.6 | |
| All* | Total formula weight | 30632.0 |
